Antioxidant action of phenols: Revisiting theoretical calculations of their thermodynamics

IF 0.9 Q4 CHEMISTRY, MULTIDISCIPLINARY Acta Chimica Slovaca Pub Date : 2019-10-01 DOI:10.2478/acs-2019-0029
Monika Biela, Bernadeta Pelikánová, M. Michalík
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引用次数: 4

Abstract

Abstract Theoretical prediction ability of M06-2X functional was tested for thermodynamics of phenol, 15 para and 15 meta phenol derivatives. Calculations were done for gas phase as well as for polar and nonpolar solvents. Although predicted values might be shifted from the experimental ones in the framework of the employed DFT functional and basis set, the calculated and experimental data sets correlate well together. Very good linearity was found especially for the correlation of experimental and theoretical proton affinities. Hammett type correlations between the environments considered were compared. The phenolic C—O bond length was also tested as an alternative substituent effect descriptor while the type and position of the functional group on the aromatic ring have a direct effect on the phenolic bond.
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酚类物质的抗氧化作用:对其热力学理论计算的回顾
对M06-2X官能团对苯酚、15对位苯酚和15间位苯酚衍生物的热力学性质进行了理论预测。对气相以及极性和非极性溶剂进行了计算。尽管在所采用的DFT函数集和基集的框架下,预测值可能会从实验值偏移,但计算数据集和实验数据集之间的相关性很好。发现了非常好的线性,特别是在实验和理论质子亲和力的相关性方面。比较了所考虑的环境之间的Hammett型相关性。酚类C-O键长也被测试为替代取代基效应描述符,而芳环上官能团的类型和位置对酚类键有直接影响。
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来源期刊
Acta Chimica Slovaca
Acta Chimica Slovaca CHEMISTRY, MULTIDISCIPLINARY-
自引率
12.50%
发文量
11
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